2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole

C28H34F2N4O — CID 170951190

About 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole

2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole (PubChem CID 170951190) has the molecular formula C28H34F2N4O and a molecular weight of 480.60 g/mol. Its IUPAC name is 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole.

Molecular Properties

• Compound Name: 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole
• PubChem CID: 170951190
• Molecular Formula: C28H34F2N4O
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.27
• IUPAC Name: 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole
• SMILES: CC1CN(Cc2cc3ccccc3[nH]2)C1.CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO
• InChI: InChI=1S/C15H18F2N2O.C13H16N2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;1-10-7-15(8-10)9-12-6-11-4-2-3-5-13(11)14-12/h2-5,10,18,20H,6-9H2,1H3;2-6,10,14H,7-9H2,1H3
• InChIKey: VBGQIBUVDJJLGQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 58.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole?

The IUPAC name of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole (CID 170951190) is 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole.

What is the SMILES notation for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole?

The canonical SMILES for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole is CC1CN(Cc2cc3ccccc3[nH]2)C1.CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.

What is the InChIKey of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole?

The InChIKey is VBGQIBUVDJJLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O.C13H16N2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;1-10-7-15(8-10)9-12-6-11-4-2-3-5-13(11)14-12/h2-5,10,18,20H,6-9H2,1H3;2-6,10,14H,7-9H2,1H3.

What are the key properties of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole?

2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole has a molecular weight of 480.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole is sourced from PubChem (CID 170951190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).